2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one

C15H21ClO3 — CID 82184941

IUPAC2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1cccc(CC(Cl)C(=O)C(C)(C)C)c1OC
InChIInChI=1S/C15H21ClO3/c1-15(2,3)14(17)11(16)9-10-7-6-8-12(18-4)13(10)19-5/h6-8,11H,9H2,1-5H3
InChIKeyNFDLBCSLJSWYRG-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.47
Rot. Bonds5

About 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one

2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one (PubChem CID 82184941) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one
PubChem CID82184941
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1cccc(CC(Cl)C(=O)C(C)(C)C)c1OC
InChIInChI=1S/C15H21ClO3/c1-15(2,3)14(17)11(16)9-10-7-6-8-12(18-4)13(10)19-5/h6-8,11H,9H2,1-5H3
InChIKeyNFDLBCSLJSWYRG-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
2-amino-3-(2,3-dimethoxyphenyl)propan-1-ol
CID 82394614
ethyl 2-(aminomethyl)-3-(2,3-dimethoxyphenyl)propanoate
CID 43148320
2,2-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 19826571
tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 118234456
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304
1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
CID 82161429
trimethylsilyl 2-(2,3-dimethoxyphenyl)acetate
CID 553370

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one (CID 82184941) is 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one is COc1cccc(CC(Cl)C(=O)C(C)(C)C)c1OC.
What is the InChIKey of 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is NFDLBCSLJSWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-15(2,3)14(17)11(16)9-10-7-6-8-12(18-4)13(10)19-5/h6-8,11H,9H2,1-5H3.
What are the key properties of 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 284.78 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dimethoxyphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82184941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).